dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate

C22H28O9S — CID 10479746

IUPACdimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
SMILESC=CC(CC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O9S/c1-6-17(32(26,27)18-11-9-16(2)10-12-18)15-22(19(23)28-3,20(24)29-4)13-7-8-14-31-21(25)30-5/h6-12,17H,1,13-15H2,2-5H3/b8-7-
InChIKeyHDGGALDIZGMQCG-FPLPWBNLSA-N
MW468.52 g/mol
LogP2.78
Rot. Bonds11

About dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate

dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate (PubChem CID 10479746) has the molecular formula C22H28O9S and a molecular weight of 468.52 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
PubChem CID10479746
Molecular FormulaC22H28O9S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
SMILESC=CC(CC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O9S/c1-6-17(32(26,27)18-11-9-16(2)10-12-18)15-22(19(23)28-3,20(24)29-4)13-7-8-14-31-21(25)30-5/h6-12,17H,1,13-15H2,2-5H3/b8-7-
InChIKeyHDGGALDIZGMQCG-FPLPWBNLSA-N
XLogP2.78
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Carbonic acid ethyl 2-(tosylmethyl)prop-2-enyl ester
CID 13350795
Trimethyl 3-(4-methylbenzenesulfonyl)-prop-1-ene-1,1,2-tricarboxylate
CID 129754932
Dimethyl 2-acetyl-3-[(4-methylbenzenesulfonyl)-methyl]maleate
CID 129754977
Dimethyl 2-acetyl-3-[(4-methylbenzenesulfonyl)-methyl]fumarate
CID 129755961
Methyl 7-((ethoxycarbonyl)oxy)-6-methyl-2-(phenylsulfonyl)hept-5-enoate
CID 129824812
6-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-oxepin-7-one
CID 134861228
Ethyl (z)-3-acetoxy-3-tosylpent-4-enoate
CID 146020935
trans-Cinnamyl methyl 2-tosylmalonate
CID 12172476

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate (CID 10479746) is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate is C=CC(CC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The InChIKey is HDGGALDIZGMQCG-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H28O9S/c1-6-17(32(26,27)18-11-9-16(2)10-12-18)15-22(19(23)28-3,20(24)29-4)13-7-8-14-31-21(25)30-5/h6-12,17H,1,13-15H2,2-5H3/b8-7-.
What are the key properties of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate has a molecular weight of 468.52 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate is sourced from PubChem (CID 10479746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).